REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2g49_1_C DATA FIRST_RESID 1 DATA SEQUENCE HSQGXXXXXX XXXXXXXXXX XFVQWLMN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.334 175.328 0.010 0.000 0.993 1 H CA 0.000 56.054 56.048 0.009 0.000 1.023 1 H CB 0.000 29.768 29.762 0.011 0.000 1.292 2 S N 0.989 116.774 115.700 0.143 0.000 2.513 2 S HA 0.101 4.571 4.470 0.000 0.000 0.276 2 S C -0.244 174.423 174.600 0.110 0.000 1.254 2 S CA -0.741 57.500 58.200 0.068 0.000 1.053 2 S CB 0.436 63.680 63.200 0.074 0.000 0.958 2 S HN 0.538 nan 8.310 nan 0.000 0.491 3 Q N 2.595 122.402 119.800 0.012 0.000 2.264 3 Q HA 0.273 4.613 4.340 0.000 0.000 0.296 3 Q C 0.296 176.340 176.000 0.074 0.000 1.103 3 Q CA 0.667 56.487 55.803 0.029 0.000 0.967 3 Q CB 0.497 29.232 28.738 -0.005 0.000 1.090 3 Q HN 0.887 nan 8.270 nan 0.000 0.379 23 V N 0.877 120.768 119.914 -0.039 0.000 3.001 23 V HA 0.864 4.984 4.120 0.000 0.000 0.314 23 V C -0.907 175.029 176.094 -0.264 0.000 1.099 23 V CA -1.057 61.097 62.300 -0.244 0.000 0.989 23 V CB 2.099 33.584 31.823 -0.564 0.000 1.040 23 V HN 0.619 nan 8.190 nan 0.000 0.434 24 Q N 1.253 120.895 119.800 -0.263 0.000 2.345 24 Q HA 0.535 4.875 4.340 0.000 0.000 0.268 24 Q C -1.111 174.734 176.000 -0.257 0.000 1.054 24 Q CA -0.207 55.527 55.803 -0.116 0.000 0.835 24 Q CB 2.465 31.187 28.738 -0.026 0.000 1.339 24 Q HN 0.780 nan 8.270 nan 0.000 0.447 25 W N 1.861 123.150 121.300 -0.019 0.000 2.485 25 W HA 0.255 4.915 4.660 0.000 0.000 0.364 25 W C 0.801 177.313 176.519 -0.011 0.000 1.171 25 W CA -0.604 56.731 57.345 -0.016 0.000 1.304 25 W CB 1.137 30.583 29.460 -0.024 0.000 1.335 25 W HN 0.666 nan 8.180 nan 0.000 0.643 26 L N 1.239 122.611 121.223 0.249 0.000 2.209 26 L HA 0.208 4.548 4.340 0.000 0.000 0.207 26 L C 0.657 177.610 176.870 0.138 0.000 1.094 26 L CA 1.552 56.477 54.840 0.142 0.000 0.790 26 L CB -0.083 42.042 42.059 0.111 0.000 0.932 26 L HN 0.271 nan 8.230 nan 0.000 0.447 27 M N 0.243 119.944 119.600 0.168 0.000 2.457 27 M HA 0.278 4.758 4.480 0.000 0.000 0.300 27 M C -0.727 175.588 176.300 0.024 0.000 1.141 27 M CA -0.826 54.519 55.300 0.076 0.000 0.901 27 M CB 1.596 34.226 32.600 0.050 0.000 1.687 27 M HN 0.216 nan 8.290 nan 0.000 0.449 28 N N 0.000 118.697 118.700 -0.005 0.000 1.763 28 N HA 0.000 4.740 4.740 0.000 0.000 0.220 28 N CA 0.000 53.022 53.050 -0.046 0.000 0.885 28 N CB 0.000 38.469 38.487 -0.029 0.000 1.341 28 N HN 0.000 nan 8.380 nan 0.000 0.667